[Wien] Parallelization on one computer with 8 cpus

[Juliet parker]

Hi
dear WIEN2k users
I want to run wien2k
in the parallel mode (i.e. run_lapw -p -cc 0.0001) on only one computer which
has 8 CPUs, i.e. all 8 CPUs be used.
I have read
user-guide (section 5.5.3), but it was not explained “Parallelization” on only
one computer.
The default setting
of “.machines” file for my system is as follows:
 
1:localhost
1:localhost
granularity:1
extrafine:1
 
As I have understood
from user-guide, I should edit this file as follows (I have 74 k-points):
-
granularity:1
9:localhost
9:localhost
9:localhost
9:localhost
9:localhost
9:localhost
9:localhost
9:localhost
residue: localhost:2
lapw0: localhost:8 
dstart: localhost:8
 # 9kpoints * 8cups =72
kpoints from 74 kpoints, so 2 additional k-points were assigned to 
“residue:localhost:2”
 
OR as:
 
granularity:1
74:localhost:8
lapw0: localhost:8 
dstart: localhost:8
 
 
Are such “.machine”
files true?
Could you please help
me with this problem?
Thank you
J.Parker___
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Re: [Wien] Parallelization on one computer with 8 cpus

[Peter Blaha]

Please read the UG more carefully.
I think parallelization is explained pretty well.
In particular you have to understand the difference between k-parallel 
and fine-grane mpi-parallel mode.


The syntax for lapw1/2 parallelization is:

speed:hostname[:cores for mpi] [other_hostnames_for_mpi]

So the first number is a relative speed number. Useful if you want to 
combine a fast and a slow computer in k-parallel mode. For you: always 1


second ist hostname, in your case it can be localhost

:8  would mean 8 fold mpi-parallel. It requires that you have installed 
properly the mpi-version (this is a bit more difficult) AND that you 
have a bigger case which runs reasonable in mpi-mode. If you need 74 
k-points, most likely this is NOT the case.


I'd set OMP_NUM_THREAD=2 and then use:

granularity:1
1:localhost
1:localhost
1:localhost
1:localhost
residue: localhost
#  only if you have mpi installed !!
lapw0: localhost:8
dstart: localhost:8

This will start 4 jobs with 18k and a residue job with 2 k.
Each will use 2 cores because of OMP_NUM_THREADS when wien2k is 
installed properly.


On 03/16/2014 03:12 PM, Juliet parker wrote:

*Hi dear WIEN2k users*
I want to run wien2k in the parallel mode (i.e. run_lapw -p -cc 0.0001)
on only one computer which has 8 CPUs, /i.e./ all 8 CPUsbe used.
I have read user-guide (section 5.5.3), but it was not explained
“Parallelization” on only one computer.
The default setting of “.machines” file for my system is as follows:
1:localhost
1:localhost
granularity:1
extrafine:1
As I have understood from user-guide, I should edit this file as follows
(I have 74 k-points):
-
granularity:1
9:localhost
9:localhost
9:localhost
9:localhost
9:localhost
9:localhost
9:localhost
9:localhost
residue: localhost:2
lapw0: localhost:8
dstart: localhost:8
# 9kpoints * 8cups =72 kpoints from 74 kpoints, so 2 additional k-points
were assigned to “residue:localhost:2”
OR as:
granularity:1
74:localhost:8
lapw0: localhost:8
dstart: localhost:8
Are such “.machine” files true?
Could you please help me with this problem?
Thank you
J.Parker


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

--
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[Wien] parallel running through w2web

[Minghao Zhang]

Dear WIEN2K users,

We are now a new user of running WIEN2K package and are struggling with how
to use w2web interface to make k points and mpi parallel running on the
super computer not locally. Our super computer is based on SGE and job
queue system.

So first of all is it possible to make parallel running through w2web
interface directly?

Secondly, I checked the description on the user guide for this part, it
said we need to make some execution type on the configuration tab. could
any experienced user give us some hints about this point or even an example
and description of how to use this execution type?

And if I use w2web interface to direct do parallel running, do I need to
create and edit a so called .machine file in the working folder?

Look forward to your reply and Best regards,

-- 
Minghao, Zhang, Graduate Student.
Department of NanoEngineering
University of California, San Diego
SME Building, room 242C
9500 Gilman Drive
La Jolla, CA 92093
Cell: 858-956-9058
e-mail: miz...@eng.ucsd.edu kjcarr...@ucsd.edu
Group website: http://ne.ucsd.edu/smeng/
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